#include <BALL/common.h>#include <BALL/MATHS/simpleBox3.h>#include <BALL/MOLMEC/COMMON/forceField.h>#include <BALL/MOLMEC/COMMON/atomVector.h>#include <BALL/DATATYPE/hashGrid.h>#include <BALL/KERNEL/bond.h>#include <vector>Go to the source code of this file.
Namespaces | |
| namespace | BALL |
| namespace | BALL::MolmecSupport |
Enumerations | |
Enums | |
| enum | BALL::MolmecSupport::PairListAlgorithmType { BALL::MolmecSupport::HASH_GRID, BALL::MolmecSupport::BRUTE_FORCE } |
Functions | |
| BALL_EXPORT BALL::Size | BALL::MolmecSupport::calculateNonBondedAtomPairs (ForceField::PairVector &pair_vector, const AtomVector &atom_vector, const SimpleBox3 &box, double distance, bool periodic_boundary_enabled, PairListAlgorithmType type) throw (Exception::OutOfMemory) |
| BALL_EXPORT Size | BALL::MolmecSupport::sortNonBondedAtomPairsAfterSelection (ForceField::PairVector &pair_vector) |
| BALL_EXPORT BALL::Size | BALL::MolmecSupport::addNonOverlappingMolecules (System &system, const HashGrid3< const Atom * > &solute_grid, const System &solvent, const SimpleBox3 &box, double distance) |
| BALL_EXPORT void | BALL::MolmecSupport::adaptWaterBox (System &system, const SimpleBox3 &box) |
| BALL_EXPORT void | BALL::MolmecSupport::calculateMinimumImage (Vector3 &distance, const Vector3 &period) |
| template<typename TorsionType , typename AtomIteratorType > | |
| Size | BALL::MolmecSupport::computeTorsions (const AtomIteratorType &start, const AtomIteratorType &end, std::vector< TorsionType > &torsions, bool use_selection=false) |